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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:59:32 UTC

Update Date

2021-09-24 10:59:32 UTC

HMDB ID

HMDB0304596

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tocols

Description

Tocols belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Tocols.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

58866062
  Mrv1652308261919022D          

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M  END

HMDB0304596
     RDKit          3D
Tocols
 72 73  0  0  0  0  0  0  0  0999 V2000
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M  END

58866062
  Mrv1652308261919022D          

 72 73  0  0  1  0            999 V2000
    5.0064   -2.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -0.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -2.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5459   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9585   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2585    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2585    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7336    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1461    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -2.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9711    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7336    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -2.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -2.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9268    1.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697   -0.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3892   -3.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764   -2.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4072    0.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9767    0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277    0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404   -0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9973    1.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4279    1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    1.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155    1.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6447    0.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2142    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4018    1.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -0.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -3.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -2.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9711    1.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4826    2.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9711    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1765    3.1137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4778    3.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2905    2.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
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  2 72  1  0  0  0  0
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  3  8  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304596

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC1=C([H])C2=C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h14-15,19-22,27H,6-13,16-18H2,1-5H3/t21-,22-,26-/m1/s1

> <INCHI_KEY>
DFUSDJMZWQVQSF-XLGIIRLISA-N

> <FORMULA>
C26H44O2

> <MOLECULAR_WEIGHT>
388.636

> <EXACT_MASS>
388.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.342513302597446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.70

> <JCHEM_LOGP>
8.967453092000001

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.01082520877547

> <JCHEM_PKA_STRONGEST_BASIC>
-4.855155436910466

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
120.25049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304596
     RDKit          3D
Tocols
 72 73  0  0  0  0  0  0  0  0999 V2000
   -8.8138   -1.1109    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0304    0.1112    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7334    1.3851    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6462    0.0939    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.3038    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    1.6838    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    0.7281    0.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7408   -0.4987   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    1.4819    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.8905    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -0.3445   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -0.7276   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9875   -0.9448    1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -2.0340   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898   -2.5748   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -2.0837   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -0.7711   -1.1686 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5781    0.2724   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.8564   -1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   -1.1091   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503    0.0247    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345    0.6276    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517    1.6707    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3622    2.2830    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    2.0846    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    1.4641    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    0.4136    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -0.2264    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1748   -1.6415    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7104   -0.8740   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1401   -1.8426   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7720    0.0753    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5025    2.1406    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8434    1.1807    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4138    1.7440   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745   -0.8858    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9116    0.1130   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6614    2.1998    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    1.2868    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250    2.7204    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    1.8642   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.4468    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   -0.3658   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009   -0.7595   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -1.3640    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    2.4453    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    1.9207   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    1.6885   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    0.8675    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -0.3169   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -1.2402   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    0.1530   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -1.9424    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -0.9780    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.1646    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -1.9669   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -2.8091   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -3.7138   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -2.7971    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -2.8218   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -2.4819   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.1536   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    0.7028   -2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.1467   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -1.6990   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    0.0606   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507   -2.0485   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882   -1.1599   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0685    0.2721   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810    3.0721    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450    2.8941    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    1.7810    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 17  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
M  END

HEADER    PROTEIN                                 26-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 58866062                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-AUG-19         0                                  
HETATM    1  O   UNK     0       9.345  -4.771   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.909  -1.654   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.679  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.219  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.299  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.989  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.529  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.679  -2.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.839  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.609   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.919   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.149   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.345  -1.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.449  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.459   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.529   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.012  -2.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.012  -4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.229   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.149   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.769   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.539   4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.635  -1.638   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.635  -4.824   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.240  -2.429   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.240  -4.033   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.079   4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.769   5.335   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      12.053  -4.942   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      13.116  -4.328   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      15.777  -0.507   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      13.155  -1.727   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      12.092  -2.341   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      14.363  -3.608   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      15.426  -2.994   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      11.619  -2.627   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      11.006  -1.564   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      16.673  -2.274   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      17.736  -1.660   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      17.775   0.940   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      16.712   0.327   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      20.397   2.161   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      18.983  -0.940   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      20.046  -0.327   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.959  -0.960   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.732  -0.960   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.622  -5.812   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.926  -6.162   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      12.276  -4.857   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      21.293   0.393   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      22.357   1.007   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      15.356   0.477   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      14.052   0.827   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      13.702  -0.477   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      22.395   3.608   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      21.332   2.994   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      19.976   3.145   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      18.672   3.494   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      18.322   2.190   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      23.603   1.727   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      24.667   2.341   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      25.017   3.174   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.646  -0.683   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.646  -5.779   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.415  -4.514   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      26.079   3.046   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      27.034   4.001   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      26.079   4.956   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      24.596   5.812   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      23.292   6.162   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      22.942   4.857   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.080  -2.128   0.000  0.00  0.00           H+0
CONECT    1    3   18                                                       
CONECT    2   25   72                                                       
CONECT    3    1    4    8   14                                             
CONECT    4    3    6   29   30                                             
CONECT    5    7    9   16   31                                             
CONECT    6    4    7   32   33                                             
CONECT    7    5    6   34   35                                             
CONECT    8    3   13   36   37                                             
CONECT    9    5   10   38   39                                             
CONECT   10    9   12   40   41                                             
CONECT   11   12   15   20   42                                             
CONECT   12   10   11   43   44                                             
CONECT   13    8   17   45   46                                             
CONECT   14    3   47   48   49                                             
CONECT   15   11   19   50   51                                             
CONECT   16    5   52   53   54                                             
CONECT   17   13   18   23                                                  
CONECT   18    1   17   24                                                  
CONECT   19   15   21   55   56                                             
CONECT   20   11   57   58   59                                             
CONECT   21   19   22   60   61                                             
CONECT   22   21   27   28   62                                             
CONECT   23   17   25   63                                                  
CONECT   24   18   26   64                                                  
CONECT   25    2   23   26                                                  
CONECT   26   24   25   65                                                  
CONECT   27   22   66   67   68                                             
CONECT   28   22   69   70   71                                             
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72    2                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

COMPND    HMDB0304596
HETATM    1  C1  UNL     1      -8.814  -1.111   0.493  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.030   0.111   0.909  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.733   1.385   0.553  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.646   0.094   0.173  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.955   1.304   0.631  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.637   1.684   0.145  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.484   0.728   0.368  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.741  -0.499  -0.418  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.239   1.482   0.102  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.919   0.890   0.319  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.542  -0.344  -0.381  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.947  -0.728  -0.042  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.988  -0.945   1.492  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.245  -2.034  -0.678  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.590  -2.575  -0.505  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.777  -2.084  -1.135  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.387  -0.771  -1.169  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.578   0.272  -1.880  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.724  -0.856  -1.904  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.874  -1.109  -0.958  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.950   0.025   0.024  1.00  0.00           C  
HETATM   22  C22 UNL     1       8.134   0.628   0.375  1.00  0.00           C  
HETATM   23  C23 UNL     1       8.152   1.671   1.277  1.00  0.00           C  
HETATM   24  O1  UNL     1       9.362   2.283   1.632  1.00  0.00           O  
HETATM   25  C24 UNL     1       6.949   2.085   1.812  1.00  0.00           C  
HETATM   26  C25 UNL     1       5.772   1.464   1.445  1.00  0.00           C  
HETATM   27  C26 UNL     1       5.732   0.414   0.540  1.00  0.00           C  
HETATM   28  O2  UNL     1       4.601  -0.226   0.151  1.00  0.00           O  
HETATM   29  H1  UNL     1      -9.175  -1.641   1.418  1.00  0.00           H  
HETATM   30  H2  UNL     1      -9.710  -0.874  -0.101  1.00  0.00           H  
HETATM   31  H3  UNL     1      -8.140  -1.843  -0.021  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.772   0.075   1.985  1.00  0.00           H  
HETATM   33  H5  UNL     1      -8.503   2.141   1.337  1.00  0.00           H  
HETATM   34  H6  UNL     1      -9.843   1.181   0.548  1.00  0.00           H  
HETATM   35  H7  UNL     1      -8.414   1.744  -0.461  1.00  0.00           H  
HETATM   36  H8  UNL     1      -6.175  -0.886   0.477  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.912   0.113  -0.891  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.661   2.200   0.469  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.890   1.287   1.790  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.325   2.720   0.503  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.683   1.864  -0.988  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.540   0.447   1.468  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.657  -0.366  -1.067  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.901  -0.760  -1.124  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.905  -1.364   0.221  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.341   2.445   0.715  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.240   1.921  -0.956  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.167   1.688  -0.051  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.633   0.868   1.422  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.606  -0.317  -1.461  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.129  -1.240  -0.014  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.489   0.153  -0.296  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.399  -1.942   1.723  1.00  0.00           H  
HETATM   54  H26 UNL     1      -0.057  -0.978   1.891  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.616  -0.165   1.914  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.965  -1.967  -1.799  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.443  -2.809  -0.356  1.00  0.00           H  
HETATM   58  H30 UNL     1       2.461  -3.714  -0.827  1.00  0.00           H  
HETATM   59  H31 UNL     1       2.761  -2.797   0.623  1.00  0.00           H  
HETATM   60  H32 UNL     1       4.640  -2.822  -0.790  1.00  0.00           H  
HETATM   61  H33 UNL     1       3.764  -2.482  -2.258  1.00  0.00           H  
HETATM   62  H34 UNL     1       3.315   1.154  -1.269  1.00  0.00           H  
HETATM   63  H35 UNL     1       4.186   0.703  -2.728  1.00  0.00           H  
HETATM   64  H36 UNL     1       2.621  -0.147  -2.305  1.00  0.00           H  
HETATM   65  H37 UNL     1       5.694  -1.699  -2.622  1.00  0.00           H  
HETATM   66  H38 UNL     1       5.946   0.061  -2.478  1.00  0.00           H  
HETATM   67  H39 UNL     1       6.751  -2.049  -0.382  1.00  0.00           H  
HETATM   68  H40 UNL     1       7.788  -1.160  -1.577  1.00  0.00           H  
HETATM   69  H41 UNL     1       9.069   0.272  -0.070  1.00  0.00           H  
HETATM   70  H42 UNL     1       9.681   3.072   1.087  1.00  0.00           H  
HETATM   71  H43 UNL     1       6.945   2.894   2.515  1.00  0.00           H  
HETATM   72  H44 UNL     1       4.821   1.781   1.859  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   52
CONECT   13   53   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   19   28
CONECT   18   62   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   22   27
CONECT   22   23   69
CONECT   23   24   25   25
CONECT   24   70
CONECT   25   26   71
CONECT   26   27   27   72
CONECT   27   28
END

HMDB0304596
     RDKit          3D
Tocols
 72 73  0  0  0  0  0  0  0  0999 V2000
   -8.8138   -1.1109    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0304    0.1112    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7334    1.3851    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6462    0.0939    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.3038    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    1.6838    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₄O₂

Average Molecular Weight

388.636

Monoisotopic Molecular Weight

388.334130657

IUPAC Name

(2R)-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

Traditional Name

(2R)-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C26H44O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h14-15,19-22,27H,6-13,16-18H2,1-5H3/t21-,22-,26-/m1/s1

InChI Key

DFUSDJMZWQVQSF-XLGIIRLISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
1-benzopyran
Benzopyran
Chromane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304596)

Food

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.7	ALOGPS
logP	8.97	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	10.01	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	120.25 m³·mol⁻¹	ChemAxon
Polarizability	49.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	207.8	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	209.9	32859911
AllCCS	[M+Na]+	210.5	32859911
AllCCS	[M-H]-	205.5	32859911
AllCCS	[M+Na-2H]-	207.8	32859911
AllCCS	[M+HCOO]-	210.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocols 10V, Positive-QTOF	splash10-000i-4269000000-d4bb63a2546e07bc302c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocols 20V, Positive-QTOF	splash10-0ab9-9300000000-0ca9d89eac4da2369ee0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocols 40V, Positive-QTOF	splash10-0a4i-9300000000-cc1632a4f526c6d12820	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocols 10V, Negative-QTOF	splash10-000i-0009000000-b5e74446eaf6b6cb2991	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocols 20V, Negative-QTOF	splash10-0079-0907000000-c7ae872add601da4cc4b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocols 40V, Negative-QTOF	splash10-000i-1419000000-3ee07b9117d12d46b28d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093542

KNApSAcK ID

Not Available

Chemspider ID

32701474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58866062

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Tocols (HMDB0304596)

MOL for HMDB0304596 (Tocols)

3D MOL for HMDB0304596 (Tocols)

3D SDF for HMDB0304596 (Tocols)

3D-SDF for HMDB0304596 (Tocols)

PDB for HMDB0304596 (Tocols)

3D PDB for HMDB0304596 (Tocols)

SMILES for HMDB0304596 (Tocols)

INCHI for HMDB0304596 (Tocols)

Structure for HMDB0304596 (Tocols)

3D Structure for HMDB0304596 (Tocols)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra